yeah, it says PME cant be excluded using energy exclusion, so I am wondering about any other way to exclude it?<br><br><div class="gmail_quote">On Tue, May 3, 2011 at 5:01 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div></div><div class="h5"><br>
<br>
Sikandar Mashayak wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi<br>
<br>
I want to compute only the non-bonded ( LJ + EL) interactions between Protein and Solvent and exclude non-bonded interactions between Protein Protein & SOL SOL. <br>
But energy exclusion group does not necessarily exclude the non-bonded electrostatic interactions while using PME option for coulombtype. <br>
So I am just wondering if I were to compute electrostatic interactions between just Protein SOL with PME, how can I do that?<br>
<br>
</blockquote>
<br></div></div>
Hasn't this already been answered?<br>
<br>
<a href="http://lists.gromacs.org/pipermail/gmx-users/2011-April/060594.html" target="_blank">http://lists.gromacs.org/pipermail/gmx-users/2011-April/060594.html</a><br>
<br>
-Justin<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
thanks<br>
sikandar<br>
<br>
<br>
</blockquote>
<br>
-- <br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | <a href="tel:%28540%29%20231-9080" value="+15402319080" target="_blank">(540) 231-9080</a><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
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